<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283914</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.48965"
                        y3="-2.01696"
                        z3="1.90705"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.40795"
                        y3="-2.67166"
                        z3="0.11941"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.71991"
                        y3="-3.12249"
                        z3="0.88086"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.04076"
                        y3="-1.39732"
                        z3="-0.42937"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.93554"
                        y3="-0.78469"
                        z3="-1.45045"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.09552"
                        y3="-0.91812"
                        z3="0.17892"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.10678"
                        y3="-0.08443"
                        z3="-0.80549"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76253"
                        y3="0.37182"
                        z3="0.04515"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58654"
                        y3="-1.96482"
                        z3="1.10932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8868"
                        y3="1.0361"
                        z3="0.01001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.41222"
                        y3="-0.54159"
                        z3="-1.03113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.56548"
                        y3="0.85966"
                        z3="1.09511"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.62847"
                        y3="1.14444"
                        z3="-1.1224"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.20301"
                        y3="2.09492"
                        z3="0.97943"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.27076"
                        y3="2.37982"
                        z3="-1.23239"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.97103"
                        y3="1.69471"
                        z3="0.59361"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.49306"
                        y3="0.12455"
                        z3="-0.44456"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.05652"
                        y3="2.86144"
                        z3="-0.18211"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.27553"
                        y3="1.24178"
                        z3="0.36674"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.28089"
                        y3="-1.54124"
                        z3="-2.18744"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.35294"
                        y3="-0.04131"
                        z3="-2.05977"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.73954"
                        y3="-3.39058"
                        z3="-0.53646"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.44901"
                        y3="-3.69589"
                        z3="1.68964"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.86966"
                        y3="1.38756"
                        z3="0.19314"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.59208"
                        y3="-1.4117"
                        z3="-1.65781"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.70286"
                        y3="0.2599"
                        z3="1.99953"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.02392"
                        y3="0.77827"
                        z3="-1.95477"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.82123"
                        y3="2.46151"
                        z3="1.79822"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.15963"
                        y3="2.96749"
                        z3="-2.14212"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.79879"
                        y3="2.5632"
                        z3="1.22846"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.5072"
                        y3="-0.23095"
                        z3="-0.62061"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.55553"
                        y3="3.82386"
                        z3="-0.26806"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.11829"
                        y3="1.7577"
                        z3="0.82272"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C16H14N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O/c19-16-15(13-9-5-2-6-10-13)14(17-18-16)11-12-7-3-1-4-8-12/h1-10,17-18H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,10,11,12,13,5,7,8,4,6,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s3s6;s7;s7;s8;s8;s12;s13;s10;s11;s14s15;s16s17;s5;s5;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22213.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000283914.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283914</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 3 4 22 9 23 5 6 7 20 21 8 9 10 11 12 13 16 24 17 25 14 26 15 27 18 28 18 29 19 30 19 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2061 1.4336 1.4352 1.0281 1.4641 1.0278 1.4895 1.3751 1.5094 1.1112 1.124 1.4583 1.484 1.4032 1.4014 1.4089 1.4064 1.3964 1.0916 1.3986 1.0873 1.3949 1.0939 1.3967 1.092 1.3994 1.0895 1.3973 1.0887 1.3994 1.0895 1.3978 1.089 1.0875 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 4 2 2 9 2 2 5 4 4 4 7 7 20 4 4 8 5 5 10 6 6 12 1 1 3 7 7 16 7 7 17 8 8 14 8 8 15 12 12 18 13 13 18 10 10 19 11 11 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 22 22 9 23 23 5 6 6 7 20 21 20 21 21 8 9 9 10 11 11 12 13 13 3 6 6 16 24 24 17 25 25 14 26 26 15 27 27 18 28 28 18 29 29 19 30 30 19 31 31 15 32 32 17 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">106.3221 111.8819 117.3533 107.4531 112.7099 118.3195 118.2696 110.5909 131.0212 111.3493 111.1818 109.4071 110.9838 109.0891 104.5868 130.2131 107.7558 122.0084 119.8125 120.1781 120.0056 119.9051 121.229 118.8647 120.8146 133.8605 105.3089 119.8547 120.0444 120.0996 119.7999 120.5268 119.6733 120.351 119.8594 119.7824 120.4927 120.0896 119.4167 120.4026 119.6699 119.9271 120.2829 119.7547 119.9623 120.2239 119.7861 119.9899 120.2567 119.7629 119.9803 119.6021 120.1548 120.2424 119.8589 120.0346 120.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">4 4 22 22 3 3 22 22 2 2 23 23 2 2 2 6 6 6 2 2 5 5 4 4 20 20 21 21 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 13 13 6 6 12 12 7 7 24 24 7 7 25 25 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 29 10 10 30 30 11 11 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">9 23 9 23 5 6 5 6 1 6 1 6 7 20 21 7 20 21 8 9 8 9 10 11 10 11 10 11 12 13 12 13 1 3 1 3 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 19 30 19 30 19 31 19 31 18 28 18 28 18 29 18 29 15 32 15 32 14 32 14 32 17 33 17 33 16 33 16 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">16.4261 148.5439 145.7392 -82.1431 170.2367 -13.2852 44.1702 -139.3517 167.6612 -13.5999 38.6742 -142.5869 81.4184 -42.9017 -157.9184 -94.2103 141.4696 26.4529 -173.5857 4.6728 2.3021 -179.4395 64.7172 -115.9857 -170.8511 8.446 -56.1326 123.1646 154.8809 -25.5188 -23.1631 156.4372 -175.9524 5.5498 2.4793 -176.0186 179.1992 -1.228 -0.0992 179.4737 -179.1084 0.987 0.1874 -179.7173 -179.7182 1.2559 0.6721 -178.3538 179.794 -0.5757 -0.6016 179.0286 -0.0637 179.8584 -179.6363 0.2858 -0.1135 179.9756 179.792 -0.1189 -0.2309 179.9929 178.7957 -0.9804 0.0885 179.9312 -179.5442 0.2985 -0.2908 -179.9893 179.4848 -0.2137 0.3619 -179.9398 -179.4805 0.2178 0.1377 -179.9698 -179.7842 0.1082 -0.0487 -179.9412 179.8619 -0.0305</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9209 LenP2D= 30362.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 218 RedAO= T EigKep= 8.24D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 27 out of a maximum of 186</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00127 0.00251 0.00876 0.00936 0.01435 0.01561 0.01746 0.01804 0.01880 0.01982 0.02046 0.02076 0.02085 0.02097 0.02104 0.02111 0.02113 0.02116 0.02119 0.02130 0.02130 0.02140 0.02171 0.02208 0.02240 0.02654 0.03425 0.04201 0.05084 0.06396 0.10175 0.11043 0.12990 0.13401 0.15419 0.15791 0.15852 0.15998 0.16000 0.16003 0.16013 0.16017 0.16038 0.16089 0.20531 0.21621 0.21929 0.22008 0.22081 0.23035 0.23266 0.23617 0.24138 0.24460 0.25004 0.25866 0.26057 0.31238 0.31659 0.32206 0.32684 0.33083 0.34331 0.34614 0.34737 0.34871 0.34888 0.34941 0.34980 0.35034 0.35079 0.35116 0.35258 0.38096 0.38989 0.40391 0.41209 0.41749 0.41876 0.42970 0.43152 0.43375 0.44113 0.45146 0.45467 0.45759 0.45954 0.46178 0.46351 0.46526 0.50953 0.58336 0.85433</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.05348186D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00228902 0.00000252 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000214 0.00000157 0.00000157</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="176">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="176">2.39522 2.67482 2.65026 1.94009 2.69775 1.93071 2.86480 2.64010 2.88894 2.08782 2.09333 2.78176 2.80618 2.67945 2.68427 2.69452 2.69439 2.67370 2.07292 2.66887 2.07312 2.66445 2.06688 2.66566 2.06952 2.67378 2.07105 2.67236 2.07141 2.67094 2.07050 2.67482 2.07045 2.07067 2.07023 1.86965 2.04247 2.08739 1.91782 2.07711 2.13399 2.06459 1.92027 2.29741 1.97663 1.87822 1.91075 1.92701 1.90740 1.86009 2.24778 1.87572 2.15960 2.11079 2.10045 2.07190 2.09299 2.12864 2.06150 2.14969 2.30630 1.82699 2.10724 2.08526 2.09066 2.10631 2.08464 2.09222 2.10634 2.07475 2.10191 2.11160 2.09354 2.07708 2.10513 2.08504 2.09301 2.09966 2.08845 2.09496 2.09601 2.09177 2.09540 2.09712 2.09127 2.09479 2.08174 2.10128 2.10007 2.08779 2.09790 2.09748 0.16439 2.75065 2.56428 -1.13264 2.95605 -0.14469 0.57884 -2.52190 3.00372 -0.11863 0.43887 -2.68349 -0.56072 -2.69561 1.57254 2.52951 0.39462 -1.62041 -3.05674 0.07120 0.13299 -3.02226 1.83986 -1.29052 -2.33584 0.81698 -0.29527 2.85754 -2.70646 0.44685 0.45079 -2.67908 -3.09065 0.02922 0.03814 -3.12517 -3.13289 0.01650 -0.00234 -3.13614 3.13394 -0.01346 0.00332 3.13911 3.12705 -0.03535 -0.02581 3.09497 -3.12407 0.06541 0.02904 -3.06467 0.00078 -3.13628 3.13456 -0.00250 -0.00275 3.13378 -3.13852 -0.00199 0.00436 3.14137 -3.11609 0.02091 -0.01074 -3.13598 3.08341 -0.04182 0.01455 3.14066 -3.12244 0.00367 -0.01137 -3.13749 3.11381 -0.01232 -0.00016 -3.13707 3.13689 -0.00002 0.00114 3.13805 -3.13538 0.00154</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="176">0.00013 -0.00004 -0.00003 0.00000 -0.00004 -0.00001 0.00007 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00005 0.00006 0.00006 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00009 0.00000 0.00002 -0.00002 0.00007 -0.00002 -0.00005 -0.00009 0.00007 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="176">0.00013 -0.00017 -0.00015 -0.00004 -0.00007 0.00000 0.00023 0.00024 -0.00006 -0.00004 0.00002 0.00008 0.00008 -0.00003 0.00008 0.00010 0.00011 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00010 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00010 0.00030 0.00014 -0.00004 0.00010 -0.00011 -0.00011 0.00003 0.00009 0.00016 -0.00001 -0.00009 -0.00016 0.00012 -0.00002 0.00013 -0.00021 0.00007 0.00004 0.00004 -0.00008 0.00001 0.00017 -0.00018 -0.00029 0.00018 0.00011 0.00003 0.00003 -0.00006 0.00005 0.00002 -0.00006 0.00008 -0.00009 0.00001 0.00007 0.00025 -0.00032 0.00006 -0.00007 0.00001 0.00007 -0.00006 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00010 0.00006 0.00004 -0.00002 -0.00001 0.00003 0.00006 -0.00007 0.00073 0.00060 0.00039 0.00005 -0.00038 -0.00072 -0.00012 -0.00013 -0.00007 -0.00008 0.00004 0.00015 0.00023 0.00047 0.00058 0.00066 0.00038 -0.00014 -0.00002 -0.00054 0.00112 0.00108 0.00110 0.00106 0.00105 0.00101 -0.00119 -0.00119 -0.00058 -0.00059 0.00016 0.00016 -0.00033 -0.00032 -0.00003 -0.00002 0.00001 0.00002 0.00006 -0.00006 0.00002 -0.00010 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 0.00007 -0.00007 0.00006 -0.00001 -0.00004 0.00011 0.00009 -0.00004 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00004 0.00000 0.00007 0.00007 0.00002 -0.00006 -0.00010 -0.00004 0.00001 -0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="176">0.00012 -0.00003 -0.00003 0.00001 -0.00015 -0.00003 0.00006 0.00001 -0.00002 -0.00004 -0.00005 -0.00016 0.00003 -0.00004 0.00002 0.00003 0.00004 0.00004 0.00004 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00010 -0.00010 0.00002 0.00034 0.00011 0.00004 -0.00005 0.00000 -0.00025 0.00017 -0.00012 0.00009 0.00003 0.00008 -0.00021 -0.00001 0.00022 0.00000 0.00003 -0.00003 0.00015 -0.00011 -0.00005 -0.00012 0.00011 0.00001 0.00000 0.00005 -0.00005 0.00004 -0.00002 -0.00002 0.00001 -0.00010 0.00008 0.00002 -0.00002 -0.00003 0.00003 -0.00009 0.00006 0.00003 0.00002 -0.00005 0.00004 -0.00008 0.00005 0.00001 -0.00002 0.00001 -0.00004 0.00007 -0.00003 -0.00005 0.00004 0.00001 -0.00008 0.00070 -0.00030 0.00048 0.00007 0.00006 0.00030 0.00029 -0.00015 0.00008 -0.00105 -0.00082 -0.00154 -0.00162 -0.00176 -0.00153 -0.00161 -0.00174 -0.00054 -0.00002 -0.00055 -0.00003 -0.00318 -0.00299 -0.00306 -0.00287 -0.00288 -0.00269 0.00076 0.00056 0.00016 -0.00004 0.00022 -0.00004 0.00071 0.00045 0.00017 0.00018 -0.00002 -0.00001 -0.00023 0.00018 -0.00004 0.00037 -0.00009 -0.00049 0.00011 -0.00029 0.00016 0.00071 -0.00005 0.00050 0.00003 -0.00004 0.00002 -0.00005 0.00009 0.00007 -0.00032 -0.00033 -0.00009 -0.00015 0.00031 0.00026 -0.00003 0.00021 -0.00058 -0.00034 0.00001 0.00016 0.00007 0.00022 0.00005 -0.00010 -0.00019 -0.00035 0.00002 0.00004 0.00009 0.00011 -0.00008 -0.00010 -0.00006 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="176">0.00025 -0.00021 -0.00018 -0.00003 -0.00022 -0.00003 0.00029 0.00025 -0.00008 -0.00008 -0.00003 -0.00008 0.00011 -0.00007 0.00010 0.00013 0.00015 0.00005 0.00004 -0.00003 -0.00002 0.00004 -0.00001 -0.00005 -0.00005 -0.00007 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00014 0.00021 0.00005 -0.00003 0.00044 0.00000 -0.00007 -0.00002 0.00010 -0.00009 0.00016 -0.00021 -0.00007 0.00015 0.00006 -0.00008 -0.00022 0.00030 0.00004 0.00007 -0.00011 0.00017 0.00006 -0.00023 -0.00042 0.00029 0.00013 0.00003 0.00008 -0.00011 0.00009 0.00000 -0.00008 0.00009 -0.00019 0.00009 0.00009 0.00023 -0.00035 0.00010 -0.00016 0.00006 0.00010 -0.00004 -0.00006 0.00007 -0.00010 0.00004 0.00000 -0.00002 0.00002 -0.00014 0.00014 0.00001 -0.00007 0.00003 0.00005 -0.00002 0.00063 0.00043 0.00108 0.00046 0.00011 -0.00008 -0.00044 -0.00027 -0.00006 -0.00111 -0.00089 -0.00150 -0.00148 -0.00153 -0.00106 -0.00104 -0.00109 -0.00016 -0.00016 -0.00057 -0.00057 -0.00206 -0.00191 -0.00196 -0.00181 -0.00184 -0.00168 -0.00042 -0.00063 -0.00042 -0.00063 0.00039 0.00013 0.00039 0.00013 0.00014 0.00016 -0.00001 0.00001 -0.00016 0.00012 -0.00001 0.00027 -0.00006 -0.00051 0.00014 -0.00031 0.00013 0.00070 -0.00007 0.00050 -0.00003 0.00003 -0.00005 0.00000 0.00007 0.00004 -0.00020 -0.00024 -0.00013 -0.00019 0.00033 0.00027 -0.00002 0.00020 -0.00056 -0.00035 0.00005 0.00013 0.00011 0.00019 0.00003 -0.00006 -0.00019 -0.00028 0.00009 0.00006 0.00004 0.00001 -0.00011 -0.00009 -0.00008 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="176">2.39548 2.67462 2.65008 1.94006 2.69753 1.93068 2.86509 2.64035 2.88886 2.08774 2.09330 2.78169 2.80629 2.67938 2.68436 2.69465 2.69454 2.67375 2.07296 2.66884 2.07310 2.66449 2.06687 2.66560 2.06947 2.67372 2.07106 2.67239 2.07143 2.67092 2.07050 2.67483 2.07045 2.07065 2.07022 1.86979 2.04268 2.08744 1.91780 2.07754 2.13399 2.06452 1.92025 2.29750 1.97654 1.87838 1.91054 1.92695 1.90755 1.86015 2.24770 1.87550 2.15990 2.11083 2.10052 2.07179 2.09315 2.12871 2.06127 2.14927 2.30659 1.82712 2.10727 2.08534 2.09054 2.10640 2.08464 2.09213 2.10643 2.07456 2.10200 2.11169 2.09377 2.07673 2.10523 2.08488 2.09307 2.09976 2.08841 2.09489 2.09607 2.09166 2.09544 2.09712 2.09125 2.09481 2.08159 2.10142 2.10007 2.08772 2.09793 2.09753 0.16436 2.75128 2.56471 -1.13157 2.95651 -0.14458 0.57876 -2.52234 3.00344 -0.11869 0.43775 -2.68438 -0.56223 -2.69709 1.57102 2.52845 0.39358 -1.62150 -3.05690 0.07105 0.13242 -3.02283 1.83780 -1.29242 -2.33780 0.81517 -0.29711 2.85586 -2.70689 0.44622 0.45037 -2.67971 -3.09027 0.02935 0.03853 -3.12504 -3.13275 0.01665 -0.00235 -3.13613 3.13378 -0.01334 0.00331 3.13938 3.12700 -0.03586 -0.02567 3.09466 -3.12393 0.06611 0.02897 -3.06417 0.00076 -3.13625 3.13452 -0.00249 -0.00268 3.13381 -3.13872 -0.00223 0.00423 3.14117 -3.11577 0.02118 -0.01076 -3.13578 3.08285 -0.04217 0.01459 3.14079 -3.12233 0.00387 -0.01134 -3.13755 3.11362 -0.01259 -0.00007 -3.13701 3.13693 -0.00001 0.00102 3.13797 -3.13545 0.00149</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000128 0.000024 0.009359 0.002289</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.661565e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">9 3 4 22 9 23 5 6 7 20 21 8 9 10 11 12 13 16 24 17 25 14 26 15 27 18 28 18 29 19 30 19 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2675 1.4155 1.4025 1.0266 1.4276 1.0217 1.516 1.3971 1.5288 1.1048 1.1077 1.472 1.485 1.4179 1.4205 1.4259 1.4258 1.4149 1.0969 1.4123 1.097 1.41 1.0937 1.4106 1.0951 1.4149 1.096 1.4141 1.0961 1.4134 1.0957 1.4155 1.0956 1.0957 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 4 2 2 9 2 2 5 4 4 4 7 7 20 4 4 8 5 5 10 6 6 12 1 1 3 7 7 16 7 7 17 8 8 14 8 8 15 12 12 18 13 13 18 10 10 19 11 11 19 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 22 22 9 23 23 5 6 6 7 20 21 20 21 21 8 9 9 10 11 11 12 13 13 3 6 6 16 24 24 17 25 25 14 26 26 15 27 27 18 28 28 18 29 29 19 30 30 19 31 31 15 32 32 17 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">107.1228 117.0249 119.5987 109.8831 119.0094 122.2685 118.2921 110.0233 131.6316 113.2524 107.6141 109.4778 110.4097 109.286 106.5752 128.7884 107.4707 123.7361 120.9393 120.3468 118.7109 119.9194 121.9622 118.1151 123.1681 132.1415 104.6788 120.736 119.4766 119.7858 120.6828 119.4411 119.8752 120.6843 118.8741 120.4307 120.9855 119.9507 119.0079 120.6151 119.464 119.9204 120.3017 119.6595 120.0321 120.0924 119.8495 120.0576 120.1561 119.8209 120.0223 119.2747 120.3944 120.3249 119.6215 120.201 120.1769</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">4 4 22 22 3 3 22 22 2 2 23 23 2 2 2 6 6 6 2 2 5 5 4 4 20 20 21 21 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 13 13 6 6 12 12 7 7 24 24 7 7 25 25 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 29 10 10 30 30 11 11 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">3 3 3 3 4 4 4 4 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">9 23 9 23 5 6 5 6 1 6 1 6 7 20 21 7 20 21 8 9 8 9 10 11 10 11 10 11 12 13 12 13 1 3 1 3 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 19 30 19 30 19 31 19 31 18 28 18 28 18 29 18 29 15 32 15 32 14 32 14 32 17 33 17 33 16 33 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">9.4186 157.6006 146.9224 -64.8956 169.3692 -8.2901 33.1652 -144.4941 172.1003 -6.7973 25.1451 -153.7524 -32.127 -154.4472 90.1001 144.9302 22.6099 -92.8427 -175.1381 4.0796 7.6198 -173.1626 105.416 -73.9411 -133.8337 46.8092 -16.9179 163.725 -155.0688 25.6026 25.8285 -153.5001 -177.0814 1.674 2.1854 -179.0592 -179.5012 0.9451 -0.1338 -179.6875 179.5613 -0.771 0.1901 179.8578 179.1669 -2.0257 -1.479 177.3285 -178.9957 3.7476 1.664 -175.5926 0.0449 -179.6955 179.5972 -0.1431 -0.1576 179.5522 -179.8238 -0.1141 0.2499 179.9871 -178.539 1.1982 -0.6156 -179.6784 176.6665 -2.3963 0.8335 179.9466 -178.9026 0.2105 -0.6513 -179.7651 178.408 -0.7058 -0.0091 -179.7411 179.7307 -0.0013 0.0651 179.7971 -179.644</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.489653"
                                 y3="-2.016959"
                                 z3="1.907052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.407948"
                                 y3="-2.671658"
                                 z3="0.119411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.719908"
                                 y3="-3.122488"
                                 z3="0.880859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.040759"
                                 y3="-1.397316"
                                 z3="-0.429365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.93554"
                                 y3="-0.784685"
                                 z3="-1.450451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.09552"
                                 y3="-0.918117"
                                 z3="0.17892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.106785"
                                 y3="-0.084429"
                                 z3="-0.805492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.762534"
                                 y3="0.371816"
                                 z3="0.045147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.586544"
                                 y3="-1.964821"
                                 z3="1.109316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.886802"
                                 y3="1.036097"
                                 z3="0.010013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.412218"
                                 y3="-0.541586"
                                 z3="-1.031127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.565478"
                                 y3="0.85966"
                                 z3="1.095107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.628466"
                                 y3="1.144439"
                                 z3="-1.122396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.203012"
                                 y3="2.094919"
                                 z3="0.979433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.270759"
                                 y3="2.379824"
                                 z3="-1.232385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.971028"
                                 y3="1.694712"
                                 z3="0.593613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.493055"
                                 y3="0.124554"
                                 z3="-0.444561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.056519"
                                 y3="2.861441"
                                 z3="-0.182105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.275535"
                                 y3="1.241781"
                                 z3="0.366741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.280892"
                                 y3="-1.541243"
                                 z3="-2.187436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.352936"
                                 y3="-0.041314"
                                 z3="-2.059771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.739541"
                                 y3="-3.390577"
                                 z3="-0.536456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.449011"
                                 y3="-3.695894"
                                 z3="1.689636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.869664"
                                 y3="1.387558"
                                 z3="0.193141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.592085"
                                 y3="-1.411695"
                                 z3="-1.657807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.702859"
                                 y3="0.259904"
                                 z3="1.999526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.023925"
                                 y3="0.778273"
                                 z3="-1.954769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.821227"
                                 y3="2.461514"
                                 z3="1.798217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.159625"
                                 y3="2.967487"
                                 z3="-2.142116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.798787"
                                 y3="2.563202"
                                 z3="1.22846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.507202"
                                 y3="-0.230951"
                                 z3="-0.620614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.555528"
                                 y3="3.823857"
                                 z3="-0.26806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.118292"
                                 y3="1.757695"
                                 z3="0.822715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O/c19-16-15(13-9-5-2-6-10-13)14(17-18-16)11-12-7-3-1-4-8-12/h1-10,17-18H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,10,11,12,13,5,7,8,4,6,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s3s6;s7;s7;s8;s8;s12;s13;s10;s11;s14s15;s16s17;s5;s5;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.467042 0.000000 2.325352 1.433565 0.000000 3.499398 1.435246 2.295979 0.000000 4.952098 2.510675 3.693350 1.489485 0.000000 2.477398 2.310598 2.343727 1.375054 2.607270 0.000000 5.676250 3.230363 4.479261 2.476612 1.509353 3.452370 0.000000 3.114745 3.738882 3.741075 2.570380 3.294527 1.458331 3.987904 0.000000 1.206112 2.336135 1.464050 2.310350 3.782332 1.484025 4.565418 2.573577 0.000000 5.663326 3.993297 4.984690 3.085843 2.520536 3.569555 1.403218 3.709469 4.719969 0.000000 6.755864 3.858313 5.233661 3.530032 2.523661 4.682488 1.401449 5.363835 5.620918 2.428981 0.000000 2.989973 4.718416 4.394261 3.769672 4.630428 2.482069 5.131630 1.408945 2.989349 4.585996 6.497477 0.000000 4.462470 4.500185 4.800539 3.118834 3.225409 2.496316 3.944952 1.406441 3.827505 3.694753 5.315967 2.424131 0.000000 4.275149 6.041434 5.779001 4.970158 5.596791 3.763074 6.010779 2.432478 4.371650 5.288392 7.399647 1.394882 2.792900 0.000000 5.407003 5.875397 6.094783 4.500527 4.510213 3.774836 5.041594 2.433614 4.982736 4.542518 6.393072 2.795528 1.396715 2.417107 0.000000 6.732062 5.085217 6.075437 4.381050 3.803790 4.851356 2.422757 4.945450 5.867674 1.396391 2.799189 5.621540 4.939922 6.199015 5.592851 0.000000 7.672964 4.982466 6.282914 4.705237 3.807157 5.719096 2.422443 6.279598 6.613739 2.798232 1.398575 7.261807 6.242807 8.070907 7.173290 2.420696 0.000000 5.337106 6.535184 6.511302 5.271744 5.553330 4.273279 5.977162 2.815009 5.207821 5.273065 7.358396 2.424772 2.423134 1.399352 1.397305 6.188240 8.034644 0.000000 7.665488 5.507668 6.653241 5.052915 4.308633 5.792121 2.799364 6.108890 6.722922 2.423965 2.424819 6.890282 6.089682 7.551947 6.834202 1.399413 1.397756 7.528848 0.000000 5.586425 2.713192 3.989733 2.156260 1.111213 3.411050 2.171215 4.231627 4.389781 3.440725 2.622769 5.597677 4.100190 6.584537 5.375976 4.589357 4.016277 6.497547 4.820470 0.000000 5.264900 3.416222 4.392258 2.143460 1.123966 2.806875 2.156632 3.012735 4.183847 2.792412 3.266127 4.391144 2.492115 5.142472 3.664731 4.112012 4.447134 4.855512 4.787596 1.768386 0.000000 4.276126 1.028086 2.051986 2.114912 2.768479 3.161055 3.587806 4.555682 3.186223 4.605462 3.937595 5.625803 5.149481 6.923316 6.545514 5.667165 5.143293 7.322798 5.897267 2.537485 3.699664 0.000000 2.651474 2.061321 1.027764 3.164412 4.500252 3.227426 5.079413 4.579951 2.151131 5.537950 5.679903 5.058258 5.720792 6.451544 6.983647 6.477389 6.601109 7.300764 6.960749 4.760963 5.296898 2.541921 0.000000 5.080673 4.086056 4.831171 2.971552 2.724770 3.029569 2.166675 2.825261 4.255676 1.091618 3.418334 3.590602 2.833796 4.207767 3.588729 2.161123 3.889834 4.210470 3.413407 3.796595 2.717406 4.835268 5.460759 0.000000 7.075458 3.858075 5.288187 3.757818 2.737402 5.058738 2.166608 5.895160 5.897552 3.417792 1.087276 7.117104 5.837349 8.088555 6.994965 3.886434 2.154942 8.039983 3.406880 2.374637 3.540001 3.648343 5.723058 4.321273 0.000000 2.288693 4.669690 4.077265 4.021608 5.121665 2.699237 5.578474 2.171712 2.643489 5.062176 6.871784 1.093871 3.418058 2.158245 3.889218 6.018992 7.600859 3.413588 7.233813 6.053516 5.089844 5.622040 4.563354 4.159032 7.469715 0.000000 4.987519 4.272529 4.832096 2.862446 2.556693 2.726810 3.444770 2.170349 4.150870 3.521246 4.719588 3.418297 1.091967 3.884780 2.154391 4.826361 5.757182 3.407839 5.804182 3.278181 1.605769 4.743494 5.799171 2.927529 5.117782 4.327121 0.000000 4.673506 6.859575 6.452969 5.896408 6.611995 4.633952 6.957187 3.417354 5.006080 6.149072 8.327456 2.153417 3.882379 1.089490 3.405169 6.940734 8.922932 2.160184 8.312306 7.611775 6.210624 7.778064 7.021204 5.072880 9.050030 2.477571 4.974244 0.000000 6.430349 6.595975 6.949745 5.179451 4.912967 4.649457 5.413225 3.417500 5.935309 4.973479 6.677823 3.884233 2.155334 3.405011 1.088719 5.952123 7.431158 2.158080 7.119249 5.671671 3.920794 7.169957 7.874590 4.138380 7.245271 4.977882 2.473372 4.306176 0.000000 7.028937 5.860875 6.695455 5.103019 4.675104 5.327921 3.409659 5.196927 6.304627 2.156010 3.888668 5.629847 5.209605 6.025188 5.638234 1.089483 3.408306 6.030195 2.160902 5.551470 4.855734 6.542393 7.066623 2.485063 4.975908 6.013970 5.285078 6.645265 6.009166 0.000000 8.574882 5.701498 7.027966 5.592762 4.679246 6.686358 3.408590 7.325000 7.504678 3.887209 2.157307 8.324740 7.284315 9.156290 8.227216 3.408035 1.088978 9.115509 2.158892 4.693985 5.354773 5.720219 7.267707 4.978808 2.477418 8.631986 6.741967 10.005983 8.445425 4.308350 0.000000 6.323158 7.619120 7.590288 6.341920 6.542660 5.360760 6.901110 3.902501 6.267604 6.121102 8.257654 3.409529 3.409214 2.160956 2.160043 6.918936 8.859779 1.087494 8.270165 7.473905 5.781511 8.400459 8.368374 5.072532 8.968321 4.309380 4.304600 2.489192 2.488775 6.648770 9.934729 0.000000 8.561812 6.503933 7.609477 6.107630 5.396887 6.796021 3.887628 7.061943 7.674249 3.409357 3.410881 7.740865 7.048282 8.329609 7.694710 2.160370 2.159643 8.309961 1.088264 5.888093 5.852673 6.893875 7.841431 4.310940 4.304339 8.049762 6.811792 9.020087 7.951220 2.488689 2.487803 8.982982 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5169550 0.2890576 0.2142981</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-9.92753 -9.92104 -9.91607 -9.91363 -9.90764 -9.90720 -9.90576 -9.90530 -9.90274 -9.90117 -9.90067 -9.89853 -9.89745 -9.89223 -0.98253 -0.94203 -0.79803 -0.78602 -0.76815 -0.73305 -0.71335 -0.68305 -0.67587 -0.67320 -0.64478 -0.57069 -0.56082 -0.55141 -0.54089 -0.52521 -0.51627 -0.49665 -0.47079 -0.46026 -0.44987 -0.42515 -0.41928 -0.41083 -0.39980 -0.39269 -0.39001 -0.38205 -0.37797 -0.37308 -0.37103 -0.35697 -0.34741 -0.32948 -0.32735 -0.32117 -0.30703 -0.30515 -0.30148 -0.29501 -0.26368 -0.23271 -0.22780 -0.22532 -0.21726 -0.20759 -0.18320</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.06723 -0.04148 -0.03605 -0.03177 -0.02668 0.03530 0.05113 0.06535 0.07708 0.09188 0.09943 0.10200 0.10632 0.11827 0.12666 0.13072 0.13738 0.13854 0.14166 0.14524 0.15077 0.15540 0.17255 0.17603 0.18864 0.19430 0.20306 0.21510 0.22093 0.22338 0.23030 0.23844 0.24549 0.25124 0.26485 0.27462 0.28139 0.28552 0.29147 0.29436 0.30143 0.30941 0.32140 0.32411 0.33317 0.33773 0.34640 0.34925 0.35619 0.36152 0.36750 0.37245 0.37323 0.37961 0.38507 0.38847 0.40072 0.40193 0.40638 0.41377 0.41790 0.42038 0.42677 0.42870 0.44369 0.44543 0.44889 0.46266 0.47438 0.47937 0.49674 0.50323 0.51401 0.53095 0.53773 0.54492 0.55235 0.56518 0.56914 0.58136 0.59400 0.61591 0.62861 0.63031 0.64461 0.65147 0.65704 0.66524 0.67856 0.68162 0.69174 0.70894 0.72207 0.74401 0.75308 0.77326 0.80722 0.81652 0.83053 0.85211 0.87832 0.89941 0.90639 0.92075 0.92347 0.93609 0.94110 0.96084 0.98482 0.99455 1.01471 1.02193 1.04731 1.06728 1.08035 1.09753 1.12140 1.13349 1.14477 1.18226 1.19221 1.19959 1.23845 1.28540 1.31138 1.33004 1.36841 1.40331 1.40726 1.47435 1.51226 1.52819 1.72586 22.27598 22.37715 22.47887 22.54430 22.55652 22.56095 22.56949 22.60871 22.63823 22.66796 22.69227 22.69862 22.70616 22.76826 22.79720 22.80833 31.43789 31.48208 41.57687</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="218">1.13240 0.85927 0.96819 0.83908 1.07602 1.27329 1.07542 0.27753 0.42385 0.29411 1.15942 0.83083 0.84650 0.80202 1.02286 0.95887 1.03323 0.30352 0.16463 0.24020 1.15948 0.83078 0.85125 0.77448 0.92062 1.05753 1.02969 0.19763 0.29068 0.24646 1.17441 0.81385 0.76230 0.36545 0.89038 0.80776 0.85374 -0.04595 0.01088 0.00804 1.17416 0.81408 0.71512 0.76040 0.90259 0.92051 0.89356 0.14491 0.23319 0.15734 1.17418 0.81389 0.73911 0.48721 0.88695 0.90374 0.87174 0.02734 0.01931 0.17355 1.17438 0.81391 0.75804 0.35539 0.90514 0.86457 0.82598 -0.18880 -0.08988 0.02660 1.17431 0.81377 0.75326 0.44328 0.83921 0.87722 0.91086 0.09417 -0.04517 -0.24100 1.17450 0.81388 0.79033 0.22380 0.83009 0.84176 0.84320 0.11109 0.13236 0.14229 1.17434 0.81395 0.75257 0.55107 0.95130 0.86343 0.81913 0.17855 0.11334 0.14887 1.17436 0.81403 0.75205 0.54017 0.92026 0.87936 0.83151 0.07792 0.23342 0.24147 1.17435 0.81395 0.75210 0.56446 0.80897 0.90360 0.91691 0.16399 0.08827 0.19841 1.17432 0.81394 0.74910 0.53273 0.83686 0.89779 0.90204 0.20769 0.11329 0.14497 1.17438 0.81408 0.75370 0.53030 0.82168 0.89380 0.90718 0.21381 0.05065 0.09468 1.17437 0.81409 0.75313 0.52326 0.81656 0.89593 0.91256 0.14287 0.10910 0.13282 1.17439 0.81410 0.75634 0.51447 0.92147 0.87823 0.82118 -0.03889 0.18643 0.20943 1.17439 0.81412 0.75648 0.50496 0.94023 0.86521 0.81526 0.14384 0.07037 0.13751 1.17438 0.81413 0.75456 0.52451 0.82092 0.90699 0.89457 0.18562 0.16262 0.00905 1.17439 0.81415 0.75508 0.52569 0.93373 0.86731 0.82056 0.07518 0.10739 0.17402 0.50947 0.26035 0.50572 0.26938 0.49550 0.20222 0.49148 0.18833 0.51621 0.22447 0.52122 0.24676 0.51013 0.20724 0.52453 0.27960 0.51919 0.25046 0.51995 0.25154 0.51872 0.24842 0.51953 0.25082 0.51990 0.24806 0.51927 0.24729</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0254 -0.5087 -2.4335</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7312</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.0456 -96.9220 -108.1532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.5596 -3.1940 6.1849</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.3387 9.7849 -1.4463 13.5596 -3.1940 6.1849</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.2591 -38.8753 -14.1255 -11.7978 35.7172 -6.8564 -2.3016 -1.7762 -1.2037 -2.0206</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4020.4324 -1876.8510 -731.2688 -25.1439 -249.3751 23.6442 82.9105 -256.2642 119.2450 -1025.1192 -865.2544 -425.6579 164.2377 -115.8709 18.6370</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.600562"
                                 y3="-2.138549"
                                 z3="1.639066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.748034"
                                 y3="-1.018561"
                                 z3="1.620598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.24856"
                                 y3="-1.983802"
                                 z3="1.900998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.175021"
                                 y3="-0.071642"
                                 z3="0.759269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.086625"
                                 y3="0.944483"
                                 z3="0.099967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.197336"
                                 y3="-0.303659"
                                 z3="0.638285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.486608"
                                 y3="0.402061"
                                 z3="-0.188034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.20768"
                                 y3="0.492757"
                                 z3="-0.077147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.509426"
                                 y3="-1.539441"
                                 z3="1.400231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.596595"
                                 y3="0.792192"
                                 z3="0.603284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.69557"
                                 y3="-0.517033"
                                 z3="-1.250712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.404694"
                                 y3="-0.127879"
                                 z3="-0.540936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.038251"
                                 y3="1.888165"
                                 z3="-0.316035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.375219"
                                 y3="0.6157"
                                 z3="-1.243204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.010166"
                                 y3="2.627289"
                                 z3="-1.02235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.888605"
                                 y3="0.279407"
                                 z3="0.339474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.984271"
                                 y3="-1.029697"
                                 z3="-1.51722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.182315"
                                 y3="1.994252"
                                 z3="-1.496853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.085803"
                                 y3="-0.633167"
                                 z3="-0.72167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.60022"
                                 y3="1.272119"
                                 z3="-0.836358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.167328"
                                 y3="1.841559"
                                 z3="0.744823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.695315"
                                 y3="-1.367058"
                                 z3="1.432937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.166605"
                                 y3="-2.548868"
                                 z3="2.748246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.450436"
                                 y3="1.505258"
                                 z3="1.423928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.845594"
                                 y3="-0.825259"
                                 z3="-1.872044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.567653"
                                 y3="-1.187793"
                                 z3="-0.325753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.165207"
                                 y3="2.410272"
                                 z3="0.089596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.288097"
                                 y3="0.118485"
                                 z3="-1.590401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.860267"
                                 y3="3.700254"
                                 z3="-1.189099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.736989"
                                 y3="0.594605"
                                 z3="0.957027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.130684"
                                 y3="-1.732237"
                                 z3="-2.345118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.939334"
                                 y3="2.568852"
                                 z3="-2.042217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.086174"
                                 y3="-1.028064"
                                 z3="-0.930182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O/c19-16-15(13-9-5-2-6-10-13)14(17-18-16)11-12-7-3-1-4-8-12/h1-10,17-18H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,10,11,12,13,5,7,8,4,6,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s3s6;s7;s7;s8;s8;s12;s13;s10;s11;s14s15;s16s17;s5;s5;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.530978 0.000000 2.371596 1.415455 0.000000 3.570715 1.402457 2.267007 0.000000 5.046707 2.506093 3.687991 1.515985 0.000000 2.517425 2.293575 2.305971 1.397080 2.657841 0.000000 5.972628 2.883046 4.187784 2.542678 1.528764 3.840870 0.000000 3.165994 3.728628 3.726198 2.587548 3.329845 1.472045 4.696473 0.000000 1.267497 2.327231 1.427589 2.324356 3.821000 1.484964 4.718083 2.607687 0.000000 6.933025 3.525344 4.916850 3.532380 2.564463 4.917711 1.417905 5.851688 5.669487 0.000000 6.247331 3.505545 4.555500 3.254468 2.559114 4.332269 1.420452 5.141866 5.074920 2.441969 0.000000 3.072757 4.765574 4.400986 3.808945 4.661831 2.508763 5.925607 1.425880 3.058214 7.153588 6.153735 0.000000 4.511435 4.467996 4.807323 3.145743 3.290660 2.534158 4.764371 1.425811 3.869587 5.813586 5.391443 2.445850 0.000000 4.363803 6.092610 5.802821 5.018667 5.634176 3.805806 6.945768 2.464352 4.454789 8.184771 7.160949 1.409967 2.817841 0.000000 5.473949 5.865276 6.118381 4.539143 4.568931 3.825509 5.988510 2.468525 5.048044 7.046954 6.518768 2.824599 1.410604 2.441031 0.000000 7.976407 4.524415 5.826743 4.745243 3.867136 6.121105 2.462295 7.111705 6.735593 1.414862 2.823545 8.349839 7.141367 9.404062 8.352107 0.000000 7.385914 4.507689 5.523712 4.539896 3.861222 5.658832 2.461638 6.536967 6.241160 2.822429 1.412303 7.507544 6.799083 8.524288 7.908261 2.445176 0.000000 5.423650 6.565354 6.545588 5.323944 5.604781 4.330047 6.980158 2.858187 5.293808 8.146591 7.326147 2.453958 2.450019 1.414904 1.414150 9.412458 8.708490 0.000000 8.180431 4.944794 6.095738 5.159871 4.376927 6.437071 2.848207 7.407969 6.987192 2.450488 2.450834 8.507439 7.567945 9.557332 8.733024 1.413402 1.415453 9.664484 0.000000 5.292011 3.362395 4.337576 2.128970 1.104826 2.808710 2.176186 3.011330 4.166270 3.358744 2.786260 4.252835 2.758945 5.035017 3.860825 4.556128 4.148943 4.881636 4.874805 0.000000 5.553190 3.020442 4.239677 2.155277 1.107744 3.194518 2.163995 3.726336 4.361849 2.650008 3.446830 5.141522 3.376881 6.014550 4.603448 4.056171 4.614771 5.802336 4.861000 1.773699 0.000000 4.369467 1.026649 2.092392 2.107896 2.736884 3.182722 2.526554 4.579589 3.209541 2.994253 2.987478 5.607302 5.253085 6.924193 6.642650 3.755477 3.749208 7.377575 4.083667 3.648861 3.323777 0.000000 2.706065 2.109501 1.021688 3.195213 4.559327 3.248893 4.936523 4.626048 2.153894 5.470394 5.320908 5.212018 5.707902 6.607466 7.006842 6.273473 6.142626 7.401806 6.580123 5.295031 5.006888 2.567773 0.000000 7.066696 3.702880 5.107221 3.695501 2.766757 5.048881 2.178171 5.940762 5.819879 1.096943 3.437031 7.315780 5.770595 8.315394 6.998758 2.178779 3.919353 8.187121 3.442511 3.645131 2.405590 3.366115 5.592204 0.000000 5.815576 3.666136 4.468058 3.206642 2.756238 3.979100 2.180161 4.624700 4.740675 3.436480 1.097048 5.461109 4.986791 6.416410 6.018345 3.920588 2.177529 6.665290 3.443720 2.650017 3.797361 3.352466 5.326054 4.343991 0.000000 2.387409 4.737307 4.075344 4.053477 5.137133 2.707299 6.261045 2.176139 2.709054 7.490654 6.366587 1.093744 3.435212 2.178638 3.918020 8.608339 7.646970 3.445967 8.680246 4.866523 5.722163 5.551933 4.782168 7.717998 5.641427 0.000000 5.015264 4.214422 4.840382 2.899064 2.686893 2.769027 4.176810 2.188930 4.175701 5.055375 5.027041 3.443121 1.095142 3.911651 2.165039 6.422746 6.397841 3.434069 6.999700 2.295543 2.488670 4.924974 5.714778 4.889136 4.835454 4.346300 0.000000 4.769330 6.930964 6.481235 5.950022 6.646555 4.677560 7.905257 3.452389 5.096170 9.176267 8.016122 2.170087 3.913729 1.095954 3.435949 10.359323 9.343473 2.179451 10.437312 6.047456 7.077766 7.753416 7.222764 9.347261 7.201356 2.503122 5.007284 0.000000 6.492888 6.571259 6.976977 5.218842 4.983365 4.704890 6.361547 3.456927 5.998650 7.304829 6.975431 3.920602 2.172928 3.436929 1.096143 8.607191 8.326332 2.180129 9.062950 4.242080 4.839042 7.301100 7.861936 7.174322 6.564435 5.013857 2.484420 4.345627 0.000000 8.800571 5.285102 6.585291 5.605219 4.741609 6.999524 3.451552 8.012344 7.567108 2.178408 3.919194 9.291730 7.984255 10.348826 9.195785 1.095663 3.439808 10.313735 2.179333 5.482851 4.741490 4.517714 6.924038 2.505117 5.016234 9.560274 7.189534 11.325573 9.389554 0.000000 7.832527 5.261042 6.104962 5.295476 4.733875 6.271310 3.451265 7.090074 6.773157 3.918044 2.175776 7.912709 7.435069 8.892548 8.470356 3.439214 1.095635 9.149439 2.180777 4.875109 5.576848 4.509776 6.713862 5.014960 2.503607 7.977384 7.150852 9.628510 8.928703 4.347249 0.000000 6.417268 7.657147 7.634066 6.401341 6.598463 5.425768 7.954722 3.953935 6.363394 9.111382 8.272903 3.446929 3.443737 2.184365 2.182941 10.368336 9.636177 1.095749 10.606609 5.815692 6.751879 8.460890 8.480480 9.139674 7.588425 4.352027 4.337489 2.515964 2.516029 11.263969 10.042726 0.000000 9.126532 5.916275 7.004132 6.221794 5.472444 7.485611 3.943719 8.475175 7.961500 3.444249 3.443848 9.541406 8.653777 10.594371 9.803750 2.180752 2.182342 10.719019 1.095520 5.949398 5.935944 4.997889 7.412214 4.348180 4.348650 9.674050 8.089786 11.450961 10.122394 2.513274 2.514328 11.650591 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6881252 0.2073117 0.1760793</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8974 LenP2D= 29367.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 218 RedAO= T EigKep= 9.56D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-801.409488699742</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.264548152650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.144940547092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.585801686366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.321253533716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.666701551431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080899865065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.730496264131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063794712700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.736271037749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005774773618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737551704713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001280666964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737684046404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132341691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737700843077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016796674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737577034626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000123808451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737576994970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737577408200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737577534023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737577597088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737577599982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737577600145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737577600191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.737577600182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-801.737577600</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.985066402717e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.501857090022e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.583672371436e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.58370858e+00 -2.00128609e-01 -9.57401908e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063747322 0.002761929 0.055090182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008390382 0.008306274 -0.014348082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007981433 0.011053702 0.003455536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006472085 -0.020573814 0.004135214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005134708 0.005962932 -0.019921512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007702093 -0.008882126 0.009368624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001144205 -0.004228323 -0.007066142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004081210 -0.006315716 -0.000620063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059631858 -0.014746530 -0.048284655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006748528 0.002928039 0.002606174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001687253 -0.001603243 -0.001262041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003140361 -0.005364190 0.011157924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001291052 0.003214726 -0.007797782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005402143 0.004095616 0.006335788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002987897 0.003594473 -0.009752210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001952057 0.008195035 0.006187144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010633681 -0.003825678 -0.001487802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005767513 0.009556620 0.000869803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008013383 0.004947660 0.004327748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779448 -0.000453137 0.004170239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010186334 -0.012061528 0.007556907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003379087 0.001707720 -0.001670326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004955311 -0.000151555 0.000829109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002018730 0.001036869 0.000038333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000060908 -0.004940177 -0.004124396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000656610 -0.000496336 -0.001089887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005216162 0.002662021 -0.000978029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002372273 0.001397503 0.003273119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000431209 0.002644387 -0.004237457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000579265 0.003522405 0.002437633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004640051 -0.001338781 -0.000601775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002581652 0.005031533 -0.000651365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004061021 0.002361690 0.002054048</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063747322</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012957298</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759172209111</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759218695568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046486457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759292667190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073971622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759290366670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002300520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759293476790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003110120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759293468762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759293560464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759293570528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759293570885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759293570955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759293570949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-801.759293571</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.976975432000e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.425523980716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.545892848786e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.976975432000D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7699.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T20:45:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.219160 -0.362080 -0.358587 0.359146 -0.715862 -0.097023 0.554683 0.380108 0.096690 -0.366553 -0.464543 -0.385023 -0.372733 -0.254255 -0.274682 -0.237154 -0.222380 -0.247339 -0.247483 0.230187 0.224900 0.302275 0.320194 0.259320 0.232016 0.282624 0.195874 0.230346 0.228501 0.232860 0.229644 0.232041 0.233446</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="218">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="218">1.13251 0.85920 0.97085 0.86377 1.08227 1.16465 1.13233 0.28803 0.38018 0.40780 1.15929 0.83096 0.83714 0.78025 0.95155 0.96202 1.13927 0.13090 0.20029 0.35412 1.15930 0.83100 0.83807 0.73855 0.92431 1.03676 1.09476 0.11967 0.28808 0.33172 1.17441 0.81389 0.75979 0.37946 0.92303 0.83070 0.79725 -0.07243 0.02553 0.03879 1.17418 0.81410 0.71719 0.74271 0.87542 0.89857 0.93378 0.09886 0.16248 0.23794 1.17422 0.81391 0.73670 0.52520 0.89987 0.87441 0.86975 -0.07112 0.09468 0.18979 1.17440 0.81396 0.75032 0.42638 0.89364 0.82546 0.85966 -0.15737 0.05084 -0.06025 1.17436 0.81383 0.75297 0.46561 0.88713 0.90846 0.80553 -0.08239 -0.22532 0.13746 1.17452 0.81398 0.78570 0.22197 0.82318 0.86237 0.80980 0.04912 0.15616 0.18337 1.17440 0.81405 0.75131 0.56023 0.90960 0.83417 0.86559 0.05169 0.23919 0.22869 1.17439 0.81403 0.75125 0.55324 0.92974 0.82419 0.85772 0.13486 0.17021 0.16296 1.17438 0.81398 0.75275 0.57255 0.87336 0.94944 0.78805 0.08230 0.20774 0.16186 1.17437 0.81399 0.74938 0.56029 0.89682 0.90679 0.81315 0.17168 0.08103 0.22524 1.17441 0.81412 0.75372 0.53665 0.89950 0.90907 0.79611 0.16777 -0.00372 0.20103 1.17441 0.81412 0.75253 0.53376 0.87949 0.92875 0.79872 0.02101 0.16480 0.19287 1.17442 0.81414 0.75585 0.52395 0.92356 0.81979 0.85834 0.10143 0.13624 0.11790 1.17442 0.81414 0.75577 0.52936 0.90737 0.82906 0.86561 -0.02518 0.20313 0.17556 1.17442 0.81416 0.75429 0.53299 0.88892 0.91110 0.80264 0.11685 0.03067 0.21990 1.17442 0.81417 0.75534 0.54085 0.93102 0.82125 0.84879 0.11908 0.15154 0.08287 0.50689 0.22773 0.50832 0.26221 0.48698 0.18007 0.48775 0.18277 0.51551 0.24283 0.51430 0.23671 0.51030 0.20837 0.52102 0.24214 0.51631 0.25874 0.51682 0.26117 0.51540 0.25330 0.51527 0.25194 0.51628 0.25727 0.51519 0.25098</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.281589 -0.345791 -0.362217 0.329595 -0.655239 -0.107406 0.422957 0.362351 0.119827 -0.428933 -0.372598 -0.376420 -0.392742 -0.248649 -0.260467 -0.225626 -0.229244 -0.245928 -0.239321 0.265382 0.229475 0.332958 0.329480 0.241667 0.248987 0.281339 0.236838 0.224950 0.222004 0.231302 0.232785 0.226448 0.233824</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.43634696e+00 4.68524112e-01 -1.45084491e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.1926 1.1909 -0.3688</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3168</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.3141 -107.7730 -107.7558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.5696 -12.2545 1.5498</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3002 -0.1587 -0.1415 11.5696 -12.2545 1.5498</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.8978 5.9337 8.1492 -14.8678 3.9934 -41.8326 -18.2490 -22.8566 -3.6106 -5.6910</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5586.7111 -1236.8907 -911.1762 -177.6056 -177.8083 -232.9835 227.0950 52.0257 232.6331 -1272.8771 -1186.0661 -317.1831 170.2643 -55.2898 -52.9761</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-801.7592936</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.022E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.841E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.2231849,-0.1179884,-0.1051965,8.6016778,-9.1108955,1.1522217</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.436347 0.4685241 -0.1450845</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.60056155"
                        y3="-2.1385492"
                        z3="1.63906626">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000079180 -0.000100090 0.000069697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000082343 -0.000014669 -0.000023340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007940 0.000036918 0.000051302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000076125 -0.000060593 0.000014514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039804 0.000062101 -0.000000743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000099429 0.000031168 -0.000023346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005470 0.000053596 0.000052060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000088806 -0.000064591 0.000070629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000134538 0.000072351 -0.000033996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000075679 -0.000013396 -0.000033379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000048498 -0.000020556 -0.000046385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000066277 -0.000022470 -0.000067878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003969 0.000001034 -0.000045157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014476 0.000046419 -0.000005691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000038406 -0.000009540 0.000009567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025391 -0.000032032 -0.000026210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028876 -0.000004224 0.000000454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000052382 -0.000005909 -0.000004859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000024045 0.000005363 0.000015695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011119 0.000016590 0.000007909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007051 -0.000018250 -0.000008939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000133 0.000011600 0.000002928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000020901 -0.000018427 -0.000026619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008561 0.000007123 0.000015272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003134 -0.000004252 0.000006536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004022 0.000016517 0.000021191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012968 0.000026191 0.000004713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002929 -0.000011973 0.000005510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003625 0.000004805 0.000000030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009309 0.000005539 0.000009013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002192 -0.000002179 -0.000000852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000011980 0.000003412 -0.000007222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002577 0.000002423 -0.000002404</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.74803388"
                        y3="-1.01856062"
                        z3="1.62059848"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.24855991"
                        y3="-1.98380194"
                        z3="1.90099774"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.17502133"
                        y3="-0.07164235"
                        z3="0.75926869"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.08662476"
                        y3="0.94448268"
                        z3="0.09996719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19733585"
                        y3="-0.30365889"
                        z3="0.63828469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.48660798"
                        y3="0.40206124"
                        z3="-0.18803356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.20767973"
                        y3="0.49275724"
                        z3="-0.07714706"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.50942649"
                        y3="-1.53944062"
                        z3="1.40023085"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5965948"
                        y3="0.79219159"
                        z3="0.6032835"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69557005"
                        y3="-0.51703304"
                        z3="-1.25071169"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.40469438"
                        y3="-0.12787895"
                        z3="-0.54093593"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03825052"
                        y3="1.88816523"
                        z3="-0.31603543"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.37521874"
                        y3="0.6157002"
                        z3="-1.24320418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.01016649"
                        y3="2.62728855"
                        z3="-1.02235018"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.88860475"
                        y3="0.27940714"
                        z3="0.33947392"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.9842711"
                        y3="-1.02969664"
                        z3="-1.51722023"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.18231453"
                        y3="1.99425197"
                        z3="-1.49685284"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.08580292"
                        y3="-0.63316747"
                        z3="-0.72167014"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.6002199"
                        y3="1.27211857"
                        z3="-0.83635832"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.16732809"
                        y3="1.8415585"
                        z3="0.74482341"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.69531515"
                        y3="-1.36705816"
                        z3="1.43293713"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1666046"
                        y3="-2.5488681"
                        z3="2.74824618"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.45043614"
                        y3="1.50525842"
                        z3="1.42392759"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.84559425"
                        y3="-0.82525866"
                        z3="-1.87204361"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.56765323"
                        y3="-1.18779267"
                        z3="-0.32575318"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.16520736"
                        y3="2.41027159"
                        z3="0.08959633"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.28809712"
                        y3="0.118485"
                        z3="-1.59040078"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.86026718"
                        y3="3.700254"
                        z3="-1.1890993"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.73698892"
                        y3="0.59460512"
                        z3="0.95702743"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.13068424"
                        y3="-1.73223738"
                        z3="-2.34511806"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.93933402"
                        y3="2.56885202"
                        z3="-2.0422173"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.08617444"
                        y3="-1.02806438"
                        z3="-0.93018162"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O/c19-16-15(13-9-5-2-6-10-13)14(17-18-16)11-12-7-3-1-4-8-12/h1-10,17-18H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,10,11,12,13,5,7,8,4,6,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s3s6;s7;s7;s8;s8;s12;s13;s10;s11;s14s15;s16s17;s5;s5;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283914</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.60056"
                        y3="-2.13855"
                        z3="1.63907"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.74803"
                        y3="-1.01856"
                        z3="1.6206"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.24856"
                        y3="-1.9838"
                        z3="1.9010"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.17502"
                        y3="-0.07164"
                        z3="0.75927"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.08662"
                        y3="0.94448"
                        z3="0.09997"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19734"
                        y3="-0.30366"
                        z3="0.63829"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.48661"
                        y3="0.40206"
                        z3="-0.18803"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.20768"
                        y3="0.49276"
                        z3="-0.07715"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.50943"
                        y3="-1.53944"
                        z3="1.40023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.5966"
                        y3="0.79219"
                        z3="0.60328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69557"
                        y3="-0.51703"
                        z3="-1.25071"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.40469"
                        y3="-0.12788"
                        z3="-0.54094"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03825"
                        y3="1.88817"
                        z3="-0.31604"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.37522"
                        y3="0.6157"
                        z3="-1.2432"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.01017"
                        y3="2.62729"
                        z3="-1.02235"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.88861"
                        y3="0.27941"
                        z3="0.33947"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.98427"
                        y3="-1.0297"
                        z3="-1.51722"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.18232"
                        y3="1.99425"
                        z3="-1.49685"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.0858"
                        y3="-0.63317"
                        z3="-0.72167"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.60022"
                        y3="1.27212"
                        z3="-0.83636"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.16733"
                        y3="1.84156"
                        z3="0.74482"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.69532"
                        y3="-1.36706"
                        z3="1.43294"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.16661"
                        y3="-2.54887"
                        z3="2.74825"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.45044"
                        y3="1.50526"
                        z3="1.42393"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.84559"
                        y3="-0.82526"
                        z3="-1.87204"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.56765"
                        y3="-1.18779"
                        z3="-0.32575"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.16521"
                        y3="2.41027"
                        z3="0.0896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2881"
                        y3="0.11849"
                        z3="-1.5904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.86027"
                        y3="3.70025"
                        z3="-1.1891"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.73699"
                        y3="0.59461"
                        z3="0.95703"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.13068"
                        y3="-1.73224"
                        z3="-2.34512"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.93933"
                        y3="2.56885"
                        z3="-2.04222"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.08617"
                        y3="-1.02806"
                        z3="-0.93018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C16H14N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O/c19-16-15(13-9-5-2-6-10-13)14(17-18-16)11-12-7-3-1-4-8-12/h1-10,17-18H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,10,11,12,13,5,7,8,4,6,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s3s6;s7;s7;s8;s8;s12;s13;s10;s11;s14s15;s16s17;s5;s5;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23468.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000283914-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283914</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000178 0.000052 0.110568 0.030041</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.965809e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1280.1742521109</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.600562"
                                 y3="-2.138549"
                                 z3="1.639066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.748034"
                                 y3="-1.018561"
                                 z3="1.620598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.24856"
                                 y3="-1.983802"
                                 z3="1.900998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.175021"
                                 y3="-0.071642"
                                 z3="0.759269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.086625"
                                 y3="0.944483"
                                 z3="0.099967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.197336"
                                 y3="-0.303659"
                                 z3="0.638285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.486608"
                                 y3="0.402061"
                                 z3="-0.188034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.20768"
                                 y3="0.492757"
                                 z3="-0.077147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.509426"
                                 y3="-1.539441"
                                 z3="1.400231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.596595"
                                 y3="0.792192"
                                 z3="0.603284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.69557"
                                 y3="-0.517033"
                                 z3="-1.250712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.404694"
                                 y3="-0.127879"
                                 z3="-0.540936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.038251"
                                 y3="1.888165"
                                 z3="-0.316035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.375219"
                                 y3="0.6157"
                                 z3="-1.243204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.010166"
                                 y3="2.627289"
                                 z3="-1.02235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.888605"
                                 y3="0.279407"
                                 z3="0.339474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.984271"
                                 y3="-1.029697"
                                 z3="-1.51722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.182315"
                                 y3="1.994252"
                                 z3="-1.496853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.085803"
                                 y3="-0.633167"
                                 z3="-0.72167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.60022"
                                 y3="1.272119"
                                 z3="-0.836358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.167328"
                                 y3="1.841559"
                                 z3="0.744823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.695315"
                                 y3="-1.367058"
                                 z3="1.432937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.166605"
                                 y3="-2.548868"
                                 z3="2.748246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.450436"
                                 y3="1.505258"
                                 z3="1.423928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.845594"
                                 y3="-0.825259"
                                 z3="-1.872044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.567653"
                                 y3="-1.187793"
                                 z3="-0.325753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.165207"
                                 y3="2.410272"
                                 z3="0.089596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.288097"
                                 y3="0.118485"
                                 z3="-1.590401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.860267"
                                 y3="3.700254"
                                 z3="-1.189099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.736989"
                                 y3="0.594605"
                                 z3="0.957027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.130684"
                                 y3="-1.732237"
                                 z3="-2.345118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.939334"
                                 y3="2.568852"
                                 z3="-2.042217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.086174"
                                 y3="-1.028064"
                                 z3="-0.930182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O/c19-16-15(13-9-5-2-6-10-13)14(17-18-16)11-12-7-3-1-4-8-12/h1-10,17-18H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,10,11,12,13,5,7,8,4,6,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s3s6;s7;s7;s8;s8;s12;s13;s10;s11;s14s15;s16s17;s5;s5;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.530979 0.000000 2.371596 1.415455 0.000000 3.570715 1.402458 2.267007 0.000000 5.046708 2.506093 3.687992 1.515985 0.000000 2.517425 2.293575 2.305971 1.397080 2.657842 0.000000 5.972629 2.883046 4.187785 2.542678 1.528764 3.840871 0.000000 3.165993 3.728628 3.726198 2.587547 3.329846 1.472045 4.696473 0.000000 1.267498 2.327231 1.427588 2.324355 3.821001 1.484964 4.718083 2.607687 0.000000 6.933025 3.525345 4.916851 3.532380 2.564463 4.917712 1.417906 5.851688 5.669487 0.000000 6.247331 3.505545 4.555501 3.254468 2.559114 4.332269 1.420452 5.141867 5.074920 2.441970 0.000000 3.072756 4.765574 4.400986 3.808944 4.661830 2.508763 5.925607 1.425879 3.058215 7.153588 6.153734 0.000000 4.511434 4.467996 4.807323 3.145742 3.290660 2.534158 4.764372 1.425811 3.869588 5.813587 5.391443 2.445850 0.000000 4.363803 6.092610 5.802821 5.018667 5.634177 3.805806 6.945768 2.464352 4.454790 8.184772 7.160949 1.409968 2.817841 0.000000 5.473949 5.865276 6.118381 4.539142 4.568931 3.825509 5.988510 2.468526 5.048045 7.046954 6.518768 2.824600 1.410604 2.441032 0.000000 7.976407 4.524415 5.826743 4.745244 3.867136 6.121105 2.462295 7.111705 6.735593 1.414862 2.823546 8.349839 7.141367 9.404063 8.352107 0.000000 7.385914 4.507689 5.523712 4.539896 3.861222 5.658832 2.461638 6.536967 6.241159 2.822430 1.412303 7.507544 6.799083 8.524288 7.908261 2.445176 0.000000 5.423650 6.565355 6.545589 5.323944 5.604782 4.330047 6.980159 2.858187 5.293809 8.146592 7.326148 2.453958 2.450020 1.414905 1.414151 9.412459 8.708491 0.000000 8.180431 4.944794 6.095739 5.159871 4.376927 6.437071 2.848206 7.407969 6.987191 2.450488 2.450834 8.507439 7.567946 9.557332 8.733023 1.413402 1.415453 9.664484 0.000000 5.292011 3.362394 4.337576 2.128970 1.104826 2.808711 2.176186 3.011330 4.166270 3.358744 2.786260 4.252835 2.758945 5.035018 3.860825 4.556128 4.148943 4.881636 4.874805 0.000000 5.553191 3.020443 4.239678 2.155277 1.107744 3.194518 2.163995 3.726336 4.361850 2.650008 3.446830 5.141522 3.376881 6.014550 4.603447 4.056172 4.614772 5.802336 4.861000 1.773699 0.000000 4.369468 1.026649 2.092392 2.107896 2.736884 3.182722 2.526554 4.579589 3.209541 2.994253 2.987478 5.607302 5.253084 6.924193 6.642650 3.755477 3.749208 7.377575 4.083667 3.648861 3.323777 0.000000 2.706065 2.109501 1.021688 3.195213 4.559328 3.248893 4.936523 4.626047 2.153893 5.470395 5.320908 5.212017 5.707901 6.607465 7.006842 6.273474 6.142626 7.401806 6.580123 5.295031 5.006888 2.567773 0.000000 7.066696 3.702880 5.107221 3.695501 2.766757 5.048881 2.178171 5.940763 5.819878 1.096942 3.437031 7.315780 5.770596 8.315394 6.998758 2.178780 3.919353 8.187122 3.442510 3.645131 2.405590 3.366115 5.592204 0.000000 5.815576 3.666136 4.468059 3.206643 2.756238 3.979101 2.180161 4.624700 4.740675 3.436481 1.097049 5.461109 4.986791 6.416410 6.018345 3.920589 2.177529 6.665291 3.443721 2.650018 3.797362 3.352466 5.326054 4.343991 0.000000 2.387408 4.737307 4.075344 4.053477 5.137134 2.707298 6.261045 2.176139 2.709054 7.490654 6.366587 1.093745 3.435212 2.178639 3.918021 8.608339 7.646970 3.445968 8.680245 4.866523 5.722163 5.551933 4.782167 7.717997 5.641426 0.000000 5.015264 4.214422 4.840383 2.899064 2.686893 2.769028 4.176810 2.188931 4.175702 5.055375 5.027041 3.443121 1.095143 3.911652 2.165039 6.422746 6.397841 3.434070 6.999700 2.295543 2.488670 4.924974 5.714779 4.889136 4.835454 4.346301 0.000000 4.769330 6.930964 6.481235 5.950021 6.646555 4.677561 7.905257 3.452388 5.096170 9.176268 8.016122 2.170087 3.913729 1.095954 3.435950 10.359323 9.343473 2.179451 10.437312 6.047456 7.077766 7.753416 7.222763 9.347260 7.201356 2.503123 5.007285 0.000000 6.492887 6.571259 6.976977 5.218842 4.983364 4.704890 6.361547 3.456927 5.998650 7.304829 6.975430 3.920602 2.172928 3.436929 1.096143 8.607192 8.326332 2.180130 9.062950 4.242079 4.839042 7.301099 7.861935 7.174322 6.564435 5.013857 2.484420 4.345627 0.000000 8.800572 5.285102 6.585291 5.605219 4.741609 6.999524 3.451552 8.012344 7.567107 2.178408 3.919194 9.291730 7.984256 10.348827 9.195785 1.095663 3.439807 10.313735 2.179333 5.482851 4.741490 4.517714 6.924039 2.505117 5.016235 9.560274 7.189534 11.325573 9.389554 0.000000 7.832527 5.261042 6.104962 5.295476 4.733874 6.271310 3.451264 7.090074 6.773157 3.918044 2.175775 7.912709 7.435069 8.892548 8.470355 3.439214 1.095634 9.149439 2.180778 4.875109 5.576848 4.509776 6.713861 5.014960 2.503606 7.977383 7.150851 9.628510 8.928703 4.347249 0.000000 6.417268 7.657147 7.634066 6.401340 6.598463 5.425768 7.954721 3.953935 6.363394 9.111382 8.272903 3.446929 3.443737 2.184365 2.182941 10.368336 9.636177 1.095749 10.606608 5.815692 6.751879 8.460889 8.480480 9.139674 7.588425 4.352027 4.337489 2.515963 2.516029 11.263969 10.042726 0.000000 9.126532 5.916275 7.004132 6.221794 5.472444 7.485611 3.943719 8.475174 7.961499 3.444249 3.443848 9.541406 8.653777 10.594371 9.803749 2.180752 2.182341 10.719019 1.095520 5.949398 5.935943 4.997889 7.412214 4.348180 4.348650 9.674049 8.089785 11.450961 10.122393 2.513273 2.514328 11.650590 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.267057"
                                 y3="2.969192"
                                 z3="0.203752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.908146"
                                 y3="1.680758"
                                 z3="-0.648205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.052592"
                                 y3="2.726386"
                                 z3="-0.226065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.192367"
                                 y3="0.482148"
                                 z3="-0.514476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.945557"
                                 y3="-0.825009"
                                 z3="-0.663662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.141966"
                                 y3="0.754086"
                                 z3="-0.202325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.394062"
                                 y3="-0.745365"
                                 z3="-0.181368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.267498"
                                 y3="-0.185107"
                                 z3="-0.068117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.269568"
                                 y3="2.22382"
                                 z3="-0.032861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.468549"
                                 y3="-0.699029"
                                 z3="-1.105376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.686538"
                                 y3="-0.702666"
                                 z3="1.207991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.388676"
                                 y3="0.159661"
                                 z3="0.742578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.285777"
                                 y3="-1.442273"
                                 z3="-0.740528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.467559"
                                 y3="-0.734955"
                                 z3="0.896469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.365591"
                                 y3="-2.335718"
                                 z3="-0.580644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.806964"
                                 y3="-0.614784"
                                 z3="-0.654396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.021575"
                                 y3="-0.61977"
                                 z3="1.661209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.460859"
                                 y3="-1.990801"
                                 z3="0.244731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.086989"
                                 y3="-0.57483"
                                 z3="0.730413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.392741"
                                 y3="-1.595915"
                                 z3="-0.097325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.930259"
                                 y3="-1.14104"
                                 z3="-1.725259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.886104"
                                 y3="1.724583"
                                 z3="-0.338875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.232205"
                                 y3="3.676856"
                                 z3="-0.55499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.257341"
                                 y3="-0.73641"
                                 z3="-2.181143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.864492"
                                 y3="-0.740151"
                                 z3="1.933491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.407726"
                                 y3="1.139331"
                                 z3="1.228542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.474888"
                                 y3="-1.706765"
                                 z3="-1.427434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.319339"
                                 y3="-0.449366"
                                 z3="1.524182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.359679"
                                 y3="-3.29437"
                                 z3="-1.112132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.626422"
                                 y3="-0.58487"
                                 z3="-1.38108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.231463"
                                 y3="-0.595087"
                                 z3="2.736268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.301632"
                                 y3="-2.682914"
                                 z3="0.366157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.122885"
                                 y3="-0.513875"
                                 z3="1.081647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.18399999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O/c19-16-15(13-9-5-2-6-10-13)14(17-18-16)11-12-7-3-1-4-8-12/h1-10,17-18H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,10,11,12,13,5,7,8,4,6,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s3s6;s7;s7;s8;s8;s12;s13;s10;s11;s14s15;s16s17;s5;s5;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6881252 0.2073116 0.1760793</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8974 LenP2D= 29367.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 218 RedAO= T EigKep= 9.56D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-801.431069219269</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.012450654543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.418618564726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.572672046003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.560221391460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.752088102709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179416056706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.756599261599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004511158890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.758705227412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002105965812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759049453229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000344225817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759147184332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097731103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759154255532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007071201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759157148710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002893178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759272323981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115175271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759272715973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000391991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759272602365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759272828110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759272837903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759272838768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759272838951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-801.759272839003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-801.759272839</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.976976571961e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.425523869515e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.545892687369e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   939524096 MDV=   654435677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435677 LenY=   654387712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523544 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=290185735.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 6.53D+02 1.23D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 2.39D+02 3.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 7.31D-01 7.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 3.97D-04 1.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 5.26D-08 2.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 4.67D-12 1.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 1.20D-15 2.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 491 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 191.29 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">274.462 -21.696 163.671 21.809 11.319 135.727</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">515.935 -39.836 306.048 75.761 38.388 278.668</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2430.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T20:55:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.72048 -14.07634 -14.06022 -9.99204 -9.96535 -9.93726 -9.93154 -9.92481 -9.92438 -9.92425 -9.92359 -9.92299 -9.91509 -9.91245 -9.90018 -9.89986 -9.89798 -9.89637 -9.89053 -0.97537 -0.91506 -0.80161 -0.77948 -0.76862 -0.72992 -0.71625 -0.69212 -0.66857 -0.66609 -0.64948 -0.56932 -0.56468 -0.56132 -0.53786 -0.52758 -0.52234 -0.50906 -0.47696 -0.45505 -0.44670 -0.43095 -0.42129 -0.40814 -0.40460 -0.39491 -0.39045 -0.38446 -0.36948 -0.36857 -0.36698 -0.36182 -0.34263 -0.33532 -0.32092 -0.32008 -0.31584 -0.30281 -0.30062 -0.29127 -0.25662 -0.24512 -0.24055 -0.21864 -0.21272 -0.19551 -0.17613</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.06116 -0.05880 -0.05263 -0.02871 -0.02628 0.03826 0.05092 0.06119 0.07371 0.08147 0.09279 0.10442 0.11091 0.11308 0.11726 0.12540 0.13269 0.13410 0.13648 0.14671 0.15033 0.15680 0.16354 0.17013 0.17555 0.18580 0.20239 0.20591 0.22217 0.22562 0.22927 0.23340 0.23908 0.24438 0.25644 0.26776 0.27096 0.27663 0.28384 0.29149 0.29859 0.30313 0.31146 0.31761 0.32251 0.32944 0.33412 0.34248 0.35043 0.35401 0.35832 0.35874 0.36327 0.37140 0.37824 0.38584 0.38670 0.39340 0.39872 0.40393 0.40621 0.41369 0.41654 0.41816 0.42748 0.43881 0.44725 0.45827 0.46134 0.46422 0.47605 0.49127 0.49716 0.50224 0.51624 0.53093 0.53508 0.54189 0.57171 0.58077 0.58765 0.59265 0.60228 0.60919 0.62101 0.63314 0.64027 0.64836 0.66512 0.67730 0.68304 0.70641 0.72928 0.73808 0.75049 0.79075 0.79670 0.81583 0.84022 0.85723 0.88452 0.89288 0.89714 0.90090 0.91267 0.92747 0.94548 0.95979 0.97220 0.98904 0.99460 1.01628 1.02852 1.04889 1.06609 1.07144 1.09903 1.13836 1.14378 1.15645 1.18344 1.21493 1.21901 1.23366 1.29453 1.30632 1.35501 1.36047 1.40286 1.44621 1.47266 1.51223 1.72467 22.27524 22.37396 22.47691 22.52305 22.53621 22.55211 22.56672 22.60633 22.62166 22.65054 22.66574 22.68741 22.69702 22.75566 22.76425 22.79165 31.42783 31.48251 41.58533</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.281580 -0.345817 -0.362211 0.329751 -0.655406 -0.107369 0.423039 0.362351 0.119918 -0.429016 -0.372528 -0.376411 -0.392879 -0.248661 -0.260473 -0.225575 -0.229272 -0.245916 -0.239332 0.265380 0.229501 0.332933 0.329469 0.241698 0.248927 0.281320 0.236858 0.224951 0.222001 0.231278 0.232802 0.226449 0.233818</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.281580 -0.012884 -0.032743 0.329751 -0.160525 -0.107369 0.423039 0.362351 0.119918 -0.187318 -0.123601 -0.095091 -0.156020 -0.023709 -0.038471 0.005703 0.003530 -0.019467 -0.005514</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.35051845e+00 -7.47357185e-01 -3.04328975e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.74462206e+02 -2.16961288e+01 1.63671044e+02 2.18087374e+01 1.13194818e+01 1.35726804e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.6455 -5.6763 -0.0003 0.0005 0.0007 1.3884 13.3236 19.9349 54.1166</array>
                     </module>
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                        <array dataType="xsd:double" id="a1.57" size="3">0.000028151 0.000022589 0.000049481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000000927 0.000006394 0.000017510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000006329 0.000088980 -0.000016444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000004603 -0.000014158 -0.000002293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000003300 -0.000001477 0.000004930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000015506 -0.000000492 0.000002831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000008591 -0.000006670 0.000004353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">-0.000014704 -0.000004503 -0.000015704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000006701 0.000006289 -0.000008169</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-0.748034"
                        y3="-1.018561"
                        z3="1.620598"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.24856"
                        y3="-1.983802"
                        z3="1.900998"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.175021"
                        y3="-0.071642"
                        z3="0.759269"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.086625"
                        y3="0.944483"
                        z3="0.099967"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.197336"
                        y3="-0.303659"
                        z3="0.638285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.486608"
                        y3="0.402061"
                        z3="-0.188034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.20768"
                        y3="0.492757"
                        z3="-0.077147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.509426"
                        y3="-1.539441"
                        z3="1.400231"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.596595"
                        y3="0.792192"
                        z3="0.603284"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69557"
                        y3="-0.517033"
                        z3="-1.250712"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.404694"
                        y3="-0.127879"
                        z3="-0.540936"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.038251"
                        y3="1.888165"
                        z3="-0.316035"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.375219"
                        y3="0.6157"
                        z3="-1.243204"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.010166"
                        y3="2.627289"
                        z3="-1.02235"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.888605"
                        y3="0.279407"
                        z3="0.339474"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.984271"
                        y3="-1.029697"
                        z3="-1.51722"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.182315"
                        y3="1.994252"
                        z3="-1.496853"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.085803"
                        y3="-0.633167"
                        z3="-0.72167"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.60022"
                        y3="1.272119"
                        z3="-0.836358"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.167328"
                        y3="1.841559"
                        z3="0.744823"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.695315"
                        y3="-1.367058"
                        z3="1.432937"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.166605"
                        y3="-2.548868"
                        z3="2.748246"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.450436"
                        y3="1.505258"
                        z3="1.423928"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.845594"
                        y3="-0.825259"
                        z3="-1.872044"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.567653"
                        y3="-1.187793"
                        z3="-0.325753"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.165207"
                        y3="2.410272"
                        z3="0.089596"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.288097"
                        y3="0.118485"
                        z3="-1.590401"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.860267"
                        y3="3.700254"
                        z3="-1.189099"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.736989"
                        y3="0.594605"
                        z3="0.957027"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.130684"
                        y3="-1.732237"
                        z3="-2.345118"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.939334"
                        y3="2.568852"
                        z3="-2.042217"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.086174"
                        y3="-1.028064"
                        z3="-0.930182"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.18399999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O/c19-16-15(13-9-5-2-6-10-13)14(17-18-16)11-12-7-3-1-4-8-12/h1-10,17-18H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,17,14,15,10,11,12,13,5,7,8,4,6,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:33O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s4;s5;s6;s1s3s6;s7;s7;s8;s8;s12;s13;s10;s11;s14s15;s16s17;s5;s5;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
